Chemical : (1H-Imidazol-5-yl)(pyridin-4-yl)methanol
Casrn : 185798-86-1 |
MolName : (1H-Imidazol-5-yl)(pyridin-4-yl)methanol |
MolecularFormula : C9H9N3O |
Smiles : OC(c1cnc[nH]1)c1ccncc1 |
InChI : InChI=1S/C9H9N3O/c13-9(8-5-11-6-12-8)7-1-3-10-4-2-7/h1-6,9,13H,(H,11,12)/t9-/m1/s1 |
InChIK : ZDBORMVXBFUMKL-SECBINFHSA-N |
CanonicalSyTyLFy : 7194ca1cd9480408 |
TotalMolweight : 175.19 |
Molweight : 175.19 |
MonoisotopicMass : 175.074562 |
CLogP : -0.0086 |
CLogS : -0.804 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 138.96 |
Relative PSA : 0.35284 |
PolarSurfaceArea : 61.8 |
Druglikeness : 1.2668 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.50223 |
Molecular Complexity : 0.57505 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 3 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |